6-phenyl-2H,3H-imidazo[2,1-b][1,3]thiazole-5-carbaldehyde

• ChemBase ID: 86066
• Molecular Formular: C12H10N2OS
• Molecular Mass: 230.2856
• Monoisotopic Mass: 230.05138395
• SMILES: n1c2n(CCS2)c(c1c1ccccc1)C=O
• Canonical SMILES: O=Cc1c(nc2n1CCS2)c1ccccc1
• InChI: InChI=1S/C12H10N2OS/c15-8-10-11(9-4-2-1-3-5-9)13-12-14(10)6-7-16-12/h1-5,8H,6-7H2
• InChIKey: XOGXXJXDZCAAPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-2H,3H-imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• IUPAC Traditional name: 6-phenyl-2H,3H-imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• Synonyms: 6-Phenyl-2,3-dihydroimidazo[2,1-b]thiazole-5-carboxaldehyde; 2,3-Dihydro-6-phenylimidazo[2,1-b]thiazole-5-carboxaldehyde; 6-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazole-5-carboxaldehyde; 6-苯基-2,3-二氢咪唑[2,1-b] 噻唑-5-甲醛

Database IDs

• CAS Number: 75224-64-5
• MDL Number: MFCD00268936
• PubChem SID: 162073182
• PubChem CID: 329965

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6246724
• LogD (pH = 7.4): 2.6252801
• Log P: 2.6252878
• Molar Refractivity: 65.6016 cm^3
• Polarizability: 25.946617 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%